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ASINEX-ZINC00149797

 MMsINC code: MMs00082783
Type: Neutral
Formula: C19H14N6+2
SMILES:   [nH+]1c2c([nH]c1C=1C=C(c3[nH+]c4c(n3C=1N)cccc4)C#N)cccc2
InChI:   InChI=1/C19H12N6/c20-10-11-9-12(18-22-13-5-1-2-6-14(13)23-18)17(21)25-16-8-4-3-7-15(16)24-19(11)25/h1-9H,21H2,(H,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.363 g/mol  logS: -4.84451  SlogP: 1.95588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329418  Sterimol/B1: 2.78043  Sterimol/B2: 3.80438  Sterimol/B3: 4.61777
  Sterimol/B4: 7.02782  Sterimol/L: 17.0091 
 
 Surface and Volume Properties
  Accessible surface: 556.508  Positive charged surface: 343.414  Negative charged surface: 213.093  Volume: 307.5
  Hydrophobic surface: 339.923  Hydrophilic surface: 216.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00082784
ASINEX-ZINC00149797